(1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol

C25H26ClN3O2S — CID 98113243

IUPAC(1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccccc1C1(O)C[C@@H]2CC[C@@H](C1)N2c1nc(SC)nc(Cl)c1-c1ccccc1
InChIInChI=1S/C25H26ClN3O2S/c1-31-20-11-7-6-10-19(20)25(30)14-17-12-13-18(15-25)29(17)23-21(16-8-4-3-5-9-16)22(26)27-24(28-23)32-2/h3-11,17-18,30H,12-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyUNHXHQOASPWNEW-ROUUACIJSA-N
MW468.02 g/mol
LogP5.55
Rot. Bonds5

About (1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol

(1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98113243) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is (1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98113243
Molecular FormulaC25H26ClN3O2S
Molecular Weight468.02 g/mol
Exact Mass467.14
IUPAC Name(1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ccccc1C1(O)C[C@@H]2CC[C@@H](C1)N2c1nc(SC)nc(Cl)c1-c1ccccc1
InChIInChI=1S/C25H26ClN3O2S/c1-31-20-11-7-6-10-19(20)25(30)14-17-12-13-18(15-25)29(17)23-21(16-8-4-3-5-9-16)22(26)27-24(28-23)32-2/h3-11,17-18,30H,12-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyUNHXHQOASPWNEW-ROUUACIJSA-N
XLogP5.55
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(1R,5R)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98113244
2-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3228624
8-[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 3228666
1-cyclopropyl-3-(2-methoxyphenyl)-5-methylpyrrolidin-3-ol
CID 113491781
3-hydroxy-3-(2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 80502483
3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 46955311
3-(2-methoxyphenyl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171958442
4,6-dimethoxy-2-methylsulfanyl-5-phenylpyrimidine
CID 139072516
1-(2-methoxyphenyl)-4-methylcyclohexan-1-ol
CID 60794785
(1R,5R)-3-(2-methoxyphenyl)-8-[(2-prop-2-ynoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137387
8-benzyl-3-(2-propan-2-yloxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171954961
8-benzyl-3-(2-methoxy-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171957624

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 98113243) is (1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol is COc1ccccc1C1(O)C[C@@H]2CC[C@@H](C1)N2c1nc(SC)nc(Cl)c1-c1ccccc1.
What is the InChIKey of (1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is UNHXHQOASPWNEW-ROUUACIJSA-N. The full InChI is InChI=1S/C25H26ClN3O2S/c1-31-20-11-7-6-10-19(20)25(30)14-17-12-13-18(15-25)29(17)23-21(16-8-4-3-5-9-16)22(26)27-24(28-23)32-2/h3-11,17-18,30H,12-15H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 468.02 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-(6-chloro-2-methylsulfanyl-5-phenylpyrimidin-4-yl)-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98113243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).